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	hartrees
Energy at 0K	-476.826578
Energy at 298.15K	-476.831010
HF Energy	-476.826578
Nuclear repulsion energy	100.551007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3020	18.69
2	A₁	1514	1463	4.56
3	A₁	1152	1113	4.06
4	A₁	1052	1017	0.20
5	A₁	626	605	28.35
6	A₂	3203	3095	0.00
7	A₂	1205	1165	0.00
8	A₂	911	880	0.00
9	B₁	3219	3110	11.56
10	B₁	968	936	11.26
11	B₁	849	821	0.56
12	B₂	3123	3018	18.67
13	B₂	1486	1436	0.98
14	B₂	1080	1044	46.81
15	B₂	655	633	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.739	-0.807
C3	0.000	-0.739	-0.807
H4	-0.913	1.255	-1.081
H5	0.913	1.255	-1.081
H6	0.913	-1.255	-1.081
H7	-0.913	-1.255	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8372	1.8372	2.4970	2.4970	2.4970	2.4970
C2	1.8372		1.4785	1.0842	1.0842	2.2108	2.2108
C3	1.8372	1.4785		2.2108	2.2108	1.0842	1.0842
H4	2.4970	1.0842	2.2108		1.8267	3.1049	2.5107
H5	2.4970	1.0842	2.2108	1.8267		2.5107	3.1049
H6	2.4970	2.2108	1.0842	3.1049	2.5107		1.8267
H7	2.4970	2.2108	1.0842	2.5107	3.1049	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.274	S1	C2	H4	115.005
S1	C2	H5	115.005	S1	C3	C2	66.274
S1	C3	H6	115.005	S1	C3	H7	115.005
C2	S1	C3	47.453	C2	C3	H6	118.425
C2	C3	H7	118.425	C3	C2	H4	118.425
C3	C2	H5	118.425	H4	C2	H5	114.791
H6	C3	H7	114.791

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.011
2	C	-0.506
3	C	-0.506
4	H	0.250
5	H	0.250
6	H	0.250
7	H	0.250

	x	y	z	Total
	0.000	0.000	-2.168	2.168
CHELPG
AIM
ESP	0.024	0.000	-2.202	2.202

<r²>	57.215
(<r²>)^1/2	7.564

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)